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SPECS-ZINC04671039

 MMsINC code: MMs03943364
Type: Neutral
Formula: C13H18O5S
SMILES:   S(C1OC(CO)C(O)C(O)C1O)c1ccc(cc1)C
InChI:   InChI=1/C13H18O5S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(15)9(6-14)18-13/h2-5,9-17H,6H2,1H3/t9-,10+,11+,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=85.0701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.348 g/mol  logS: -2.24225  SlogP: -0.11298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684088  Sterimol/B1: 2.78525  Sterimol/B2: 3.5423  Sterimol/B3: 4.69405
  Sterimol/B4: 5.45648  Sterimol/L: 14.1503 
 
 Surface and Volume Properties
  Accessible surface: 496.542  Positive charged surface: 329.064  Negative charged surface: 167.479  Volume: 257.5
  Hydrophobic surface: 305.542  Hydrophilic surface: 191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.